5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C28H33IN2O8 — CID 4055095

About 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4055095) has the molecular formula C28H33IN2O8 and a molecular weight of 652.48 g/mol. Its IUPAC name is 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4055095
• Molecular Formula: C28H33IN2O8
• Molecular Weight: 652.48 g/mol
• Exact Mass: 652.13
• IUPAC Name: 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cccc(CCN(C(C)=O)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1
• InChI: InChI=1S/C28H33IN2O8/c1-17(34)31(9-7-18-5-4-6-21(11-18)37-2)23-14-20(28(36)30-8-10-32)15-24(26(23)35)39-27-22(29)12-19(16-33)13-25(27)38-3/h4-6,11-13,15-16,23-24,26,32,35H,7-10,14H2,1-3H3,(H,30,36)
• InChIKey: MJETXBKJLGGPCW-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4055095) is 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cccc(CCN(C(C)=O)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1.

What is the InChIKey of 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is MJETXBKJLGGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33IN2O8/c1-17(34)31(9-7-18-5-4-6-21(11-18)37-2)23-14-20(28(36)30-8-10-32)15-24(26(23)35)39-27-22(29)12-19(16-33)13-25(27)38-3/h4-6,11-13,15-16,23-24,26,32,35H,7-10,14H2,1-3H3,(H,30,36).

What are the key properties of 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 652.48 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4055095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).